Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment

By |August 30, 2022|Categories: Publications|Tags: , |

We present the results for CAPRI Round 50, the fourth [...]

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The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows

By |August 30, 2022|Categories: Publications|Tags: , |

Developing complex biomolecular workflows is not always straightforward. It requires [...]

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Automated relative binding free energy calculations: from SMILES to ΔΔG

By |August 25, 2022|Categories: Publications|Tags: , , |

In drug discovery, computational methods are a key part of [...]

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Best practices in constant pH MD simulations: accuracy and sampling

By |August 18, 2022|Categories: Publications|Tags: , , , |

Various approaches have been proposed to include the effect of [...]

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Teixobactin kills bacteria by a two-pronged attack on the cell envelope

By |August 3, 2022|Categories: Publications|Tags: , , |

Antibiotics that use novel mechanisms are needed to combat antimicrobial [...]

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